ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
01 Oct 1997-Journal of Applied Crystallography (International Union of Crystallography)-Vol. 30, Iss: 5, pp 565-565
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
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TL;DR: Although the coupled products are obtained in excellent and in many cases nearly quantitative yields, the thiolation of iodobenzene with a broad scope of disulfides in the presence of zinc is inefficient.
156 citations
TL;DR: The QTAIM indicators clearly demonstrate that for the n-hapto (eta(n)-C(n)H(n))M unit, there is generally a very similar level of chemical bonding for all M-C(ring) interactions, as expected on the basis of chemical experience.
Abstract: Experimental charge densities for (C5H5)Mn(CO)3 (2), (η6-C6H6)Cr(CO)3 (3), and (E)-{(η5-C5H4)CF═CF(η5-C5H4)}(η5-C5H5)2Fe2 (4) have been obtained by multipole refinement of high-resolution X-ray diffraction data at 100 K. The resultant densities were analyzed using the quantum theory of atoms in molecules (QTAIM). The electronic structures of these and related π-hydrocarbyl complexes have also been studied by ab initio density functional theory calculations, and a generally good agreement between theory and experiment with respect to the topological parameters was observed. The topological parameters indicate significant metal−ring covalency. A consistent area of disagreement concerns the topology of the metal−ring interactions. It is shown that because of the shared-shell bonding between the metal and the ring carbons, an annulus of very flat density ρ and very small ▽ρ is formed, which leads to topologically unstable structures close to catastrophe points. This in turn leads to unpredictable numbers of m...
154 citations
TL;DR: Investigation of the emission properties of the complexes with regard to temperature shows that the spin crossover can be tracked by monitoring the emission spectra, since the emission color changes from greenish to a yellow color upon the low spin-to-high spin transition.
Abstract: A spin-crossover coordination polymer [Fe(L1)(bipy)]n (where L = a N2O22– coordinating Schiff base-like ligand bearing a phenazine fluorophore and bipy = 4,4′-bipyridine) was synthesized and exhibits a 48 K wide thermal hysteresis above room temperature (T1/2↑ = 371 K and T1/2↓ = 323 K) that is stable for several cycles. The spin transition was characterized using magnetic measurements, Mossbauer spectroscopy, and DSC measurements. T-dependent X-ray powder diffraction reveals a structural phase transition coupled with the spin transition phenomenon. The dimeric excerpt {(μ-bipy)[FeL1(MeOH)]2}·2MeOH of the coordination polymer chain crystallizes in the triclinic space group P1 and reveals that the packing of the molecules in the crystal is dominated by hydrogen bonds. Investigation of the emission properties of the complexes with regard to temperature shows that the spin crossover can be tracked by monitoring the emission spectra, since the emission color changes from greenish to a yellow color upon the l...
154 citations
TL;DR: In this article, the X-ray single crystal diffraction studies of dipyridyl ligands with Cd(NO3)2·6H2O or CdSO4·6 H2O gives co-ordination networks of composition.
Abstract: Crystallisation of flexible dipyridyl ligands with Cd(NO3)2·6H2O or CdSO4·6H2O gives co-ordination networks of composition [Cd(NO3)2(Py2CH2)2] 1 [Py2CH2 = 1,1-bis(4-pyridyl)methane]; [Cd2(NO3)4(Py2C3H6)4(H2O)] 2 [Py2C3H6 = 1,3-bis(4-pyridyl)propane]; [Cd2(SO4)2(Py2C3H6)3(H2O)2.7]·4.5H2O 3; [Cd(NO3)2(Py2C4H8)(H2O)2] 4 [Py2C4H8 = 1,4-bis(4-pyridyl)butane]; [Cd2(NO3)4(Py2C5H10)3(H2O)] 5 [Py2C5H10 = 1,5-bis(4-pyridyl)pentane] and [Cd(NO3)2(Py2C6H12)2] 6 [Py2C6H12 = 1,6-bis(4-pyridyl)hexane]. The compounds were characterised by X-ray single crystal diffraction studies. In compounds 1, 2, 4 and 6 the cadmium ions are hexa-co-ordinate with a slightly distorted octahedral geometry. Compounds 3 and 5 both display examples of a less common hepta-co-ordinate cadmium ion geometry. Compounds 2, 3 and 6 exhibit novel modes of interpenetration.
154 citations
TL;DR: The reactivity of the functionalized RAPTA compounds with a 14-mer oligonucleotide (established by mass spectrometry) has been rationalized by DFT calculations, which indicate that environmental factors are important.
152 citations